Crystallography Open Database

Information card for entry 1504068

Preview

Structure parameters

Formula	C24 H28 O6 S2
Calculated formula	C24 H28 O6 S2
SMILES	S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@H](C=C)O[C@H](C1)[C@@]1(CCCO1)C.S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@@H](C=C)O[C@@H](C1)[C@]1(CCCO1)C
Title of publication	Gold(I)-catalyzed cascade cyclization of allenyl epoxides.
Authors of publication	Tarselli, Michael A.; Zuccarello, J. Lucas; Lee, Stephen J.; Gagné, Michel R
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	15
Pages of publication	3490 - 3492
a	10.3844 ± 0.001 Å
b	11.1279 ± 0.001 Å
c	19.5084 ± 0.0018 Å
α	90°
β	98.041 ± 0.007°
γ	90°
Cell volume	2232.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504068.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504068.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504068.cif
39347	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504068 via cif-deposit CGI script.	1504068.cif